3-hydroxy-2-[(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]butanoic acid;propanoic acid

C15H25N5O8 — CID 142578359

IUPAC3-hydroxy-2-[(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]butanoic acid;propanoic acid
SMILESCC(O)C(NC(=O)NCc1nc(C2COCCN2)no1)C(=O)O.CCC(=O)O
InChIInChI=1S/C12H19N5O6.C3H6O2/c1-6(18)9(11(19)20)16-12(21)14-4-8-15-10(17-23-8)7-5-22-3-2-13-7;1-2-3(4)5/h6-7,9,13,18H,2-5H2,1H3,(H,19,20)(H2,14,16,21);2H2,1H3,(H,4,5)
InChIKeyFBHHDEOYCJKPGA-UHFFFAOYSA-N
MW403.39 g/mol
LogP-1.16
Rot. Bonds7

About 3-hydroxy-2-[(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]butanoic acid;propanoic acid

3-hydroxy-2-[(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]butanoic acid;propanoic acid (PubChem CID 142578359) has the molecular formula C15H25N5O8 and a molecular weight of 403.39 g/mol. Its IUPAC name is 3-hydroxy-2-[(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]butanoic acid;propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]butanoic acid;propanoic acid
PubChem CID142578359
Molecular FormulaC15H25N5O8
Molecular Weight403.39 g/mol
Exact Mass403.17
IUPAC Name3-hydroxy-2-[(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]butanoic acid;propanoic acid
SMILESCC(O)C(NC(=O)NCc1nc(C2COCCN2)no1)C(=O)O.CCC(=O)O
InChIInChI=1S/C12H19N5O6.C3H6O2/c1-6(18)9(11(19)20)16-12(21)14-4-8-15-10(17-23-8)7-5-22-3-2-13-7;1-2-3(4)5/h6-7,9,13,18H,2-5H2,1H3,(H,19,20)(H2,14,16,21);2H2,1H3,(H,4,5)
InChIKeyFBHHDEOYCJKPGA-UHFFFAOYSA-N
XLogP-1.16
TPSA196.14 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.39
LogP ≤ 5-1.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]butanoic acid;propanoic acid?
The IUPAC name of 3-hydroxy-2-[(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]butanoic acid;propanoic acid (CID 142578359) is 3-hydroxy-2-[(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]butanoic acid;propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]butanoic acid;propanoic acid?
The canonical SMILES for 3-hydroxy-2-[(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]butanoic acid;propanoic acid is CC(O)C(NC(=O)NCc1nc(C2COCCN2)no1)C(=O)O.CCC(=O)O.
What is the InChIKey of 3-hydroxy-2-[(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]butanoic acid;propanoic acid?
The InChIKey is FBHHDEOYCJKPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O6.C3H6O2/c1-6(18)9(11(19)20)16-12(21)14-4-8-15-10(17-23-8)7-5-22-3-2-13-7;1-2-3(4)5/h6-7,9,13,18H,2-5H2,1H3,(H,19,20)(H2,14,16,21);2H2,1H3,(H,4,5).
What are the key properties of 3-hydroxy-2-[(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]butanoic acid;propanoic acid?
3-hydroxy-2-[(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]butanoic acid;propanoic acid has a molecular weight of 403.39 g/mol, XLogP of -1.16, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(3-morpholin-3-yl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]butanoic acid;propanoic acid is sourced from PubChem (CID 142578359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).